Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar

Abstract

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized at the self-consistent field level with a Gaussian nuclear charge distribution for the light elements H–Ar. Correlating functions were optimized for all shells in MR-CISD calculations on the ground configuration. Energies and properties evaluated with the basis sets are compared with those produced by several other basis sets. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive.